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32451-85-7 molecular structure
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(1R,2R,5R,8R,9R,10R,13R,14R,17R,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

ChemBase ID: 304417
Molecular Formular: C30H50O2
Molecular Mass: 442.7168
Monoisotopic Mass: 442.38108084
SMILES and InChIs

SMILES:
C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)C)C)C)C)(C)CO)O
Canonical SMILES:
OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C
InChI:
InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+/m0/s1
InChIKey:
RFCPTXGFYWKJJB-DACKGDCOSA-N

Cite this record

CBID:304417 http://www.chembase.cn/molecule-304417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,8R,9R,10R,13R,14R,17R,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
IUPAC Traditional name
(1R,2R,5R,8R,9R,10R,13R,14R,17R,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
Synonyms
Lup-20(29)-ene-3α,23-diol
CAS Number
32451-85-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00597
Data Source Data ID Price
BioBioPha
BBP00597 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.485962  H Acceptors
H Donor LogD (pH = 5.5) 6.1672754 
LogD (pH = 7.4) 6.1672754  Log P 6.1672754 
Molar Refractivity 132.683 cm3 Polarizability 53.36447 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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